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DyTm4Bi5

Alexandria ALEX

Alex-ID: agm013097653 · Space group: I4/m (#87)

Basic Information

Formula
DyTm4Bi5
Alex-ID
agm013097653
Elements
3
Sites
10
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
309.25
ų
Cell a
7.6893
Å
Cell b
7.6893
Å
Cell c
7.6893
Å
α angle
99.59
°
β angle
99.59
°
γ angle
131.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyTm4Bi5
Dy
1.00 · 10.0%
Tm
4.00 · 40.0%
Bi
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0024
eV/atom
Formation energy
-0.7980
eV/atom
Corrected total energy
-49.8745
eV
Raw total energy
-49.8745
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2145
eV
DOS at Fermi level
1.8370
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_236_spg79

Decomposition

DyTm3Bi4 TmBi

Computed at

2025-01-22 10:58:51

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm013097653).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm013097653
data_agm013097653
_cell_length_a     7.68927
_cell_length_b     7.68927
_cell_length_c     7.68927
_cell_angle_alpha  99.58504
_cell_angle_beta   99.58504
_cell_angle_gamma  131.83422
_cell_volume       309.24750
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.79963 0.60091 0.40053 1.00000
  Tm2 Tm 0.60091 0.20037 0.80128 1.00000
  Tm3 Tm 0.39909 0.79963 0.19872 1.00000
  Tm4 Tm 0.20037 0.39909 0.59947 1.00000
  Bi1 Bi 0.10027 0.69814 0.79841 1.00000
  Bi2 Bi 0.89973 0.30186 0.20159 1.00000
  Bi3 Bi 0.69814 0.89973 0.59786 1.00000
  Bi4 Bi 0.50000 0.50000 0.00000 1.00000
  Bi5 Bi 0.30186 0.10027 0.40214 1.00000
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